(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate

C17H19NO5S — CID 110670646

IUPAC(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate
SMILESCCOc1ccc(S(=O)(=O)NCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-3-22-14-8-10-16(11-9-14)24(20,21)18-12-17(19)23-15-6-4-13(2)5-7-15/h4-11,18H,3,12H2,1-2H3
InChIKeySHPSAFWKLYWIOP-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.28
Rot. Bonds7

About (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate

(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate (PubChem CID 110670646) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate
PubChem CID110670646
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate
SMILESCCOc1ccc(S(=O)(=O)NCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO5S/c1-3-22-14-8-10-16(11-9-14)24(20,21)18-12-17(19)23-15-6-4-13(2)5-7-15/h4-11,18H,3,12H2,1-2H3
InChIKeySHPSAFWKLYWIOP-UHFFFAOYSA-N
XLogP2.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007
2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 4244055
(4-methylphenyl) 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 110670619
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792619
N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]-2-(4-methylphenoxy)acetamide
CID 108574488
ethyl 2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]acetate
CID 60817579
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
2-(4-methylphenoxy)ethyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679281
2-[(4-ethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 9262776
benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate
CID 159893147
(2-methoxyphenyl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 110670993

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate?
The IUPAC name of (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate (CID 110670646) is (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate is CCOc1ccc(S(=O)(=O)NCC(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate?
The InChIKey is SHPSAFWKLYWIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-3-22-14-8-10-16(11-9-14)24(20,21)18-12-17(19)23-15-6-4-13(2)5-7-15/h4-11,18H,3,12H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate?
(4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate has a molecular weight of 349.41 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[(4-ethoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 110670646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).